8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide

C27H25ClFN7O3 — CID 173124629

About 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide

8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide (PubChem CID 173124629) has the molecular formula C27H25ClFN7O3 and a molecular weight of 549.99 g/mol. Its IUPAC name is 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide
• PubChem CID: 173124629
• Molecular Formula: C27H25ClFN7O3
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.17
• IUPAC Name: 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide
• SMILES: C#CCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(N)=O)C(=O)CCC3(C)C)ncc1Cl
• InChI: InChI=1S/C27H25ClFN7O3/c1-4-12-31-24(38)16-6-5-7-19(29)22(16)34-23-18(28)14-32-26(35-23)33-15-8-9-17-20(13-15)36(25(30)39)21(37)10-11-27(17,2)3/h1,5-9,13-14H,10-12H2,2-3H3,(H2,30,39)(H,31,38)(H2,32,33,34,35)
• InChIKey: VWOZPLVHHNILHN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 142.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide?

The IUPAC name of 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide (CID 173124629) is 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide.

What is the SMILES notation for 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide?

The canonical SMILES for 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide is C#CCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(N)=O)C(=O)CCC3(C)C)ncc1Cl.

What is the InChIKey of 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide?

The InChIKey is VWOZPLVHHNILHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O3/c1-4-12-31-24(38)16-6-5-7-19(29)22(16)34-23-18(28)14-32-26(35-23)33-15-8-9-17-20(13-15)36(25(30)39)21(37)10-11-27(17,2)3/h1,5-9,13-14H,10-12H2,2-3H3,(H2,30,39)(H,31,38)(H2,32,33,34,35).

What are the key properties of 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide?

8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide has a molecular weight of 549.99 g/mol, XLogP of 4.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-4-[2-fluoro-6-(prop-2-ynylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 173124629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).